1-fluorobutyl(pyrrolidin-3-yl)carbamic acid

C9H17FN2O2 — CID 68801056

IUPAC1-fluorobutyl(pyrrolidin-3-yl)carbamic acid
SMILESCCCC(F)N(C(=O)O)C1CCNC1
InChIInChI=1S/C9H17FN2O2/c1-2-3-8(10)12(9(13)14)7-4-5-11-6-7/h7-8,11H,2-6H2,1H3,(H,13,14)
InChIKeyPZQYUBATUJDRSP-UHFFFAOYSA-N
MW204.24 g/mol
LogP1.42
Rot. Bonds4

About 1-fluorobutyl(pyrrolidin-3-yl)carbamic acid

1-fluorobutyl(pyrrolidin-3-yl)carbamic acid (PubChem CID 68801056) has the molecular formula C9H17FN2O2 and a molecular weight of 204.24 g/mol. Its IUPAC name is 1-fluorobutyl(pyrrolidin-3-yl)carbamic acid.

Molecular Properties

Compound Name1-fluorobutyl(pyrrolidin-3-yl)carbamic acid
PubChem CID68801056
Molecular FormulaC9H17FN2O2
Molecular Weight204.24 g/mol
Exact Mass204.13
IUPAC Name1-fluorobutyl(pyrrolidin-3-yl)carbamic acid
SMILESCCCC(F)N(C(=O)O)C1CCNC1
InChIInChI=1S/C9H17FN2O2/c1-2-3-8(10)12(9(13)14)7-4-5-11-6-7/h7-8,11H,2-6H2,1H3,(H,13,14)
InChIKeyPZQYUBATUJDRSP-UHFFFAOYSA-N
XLogP1.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl(pyrrolidin-3-yl)carbamic acid?
The IUPAC name of 1-fluorobutyl(pyrrolidin-3-yl)carbamic acid (CID 68801056) is 1-fluorobutyl(pyrrolidin-3-yl)carbamic acid.
What is the SMILES notation for 1-fluorobutyl(pyrrolidin-3-yl)carbamic acid?
The canonical SMILES for 1-fluorobutyl(pyrrolidin-3-yl)carbamic acid is CCCC(F)N(C(=O)O)C1CCNC1.
What is the InChIKey of 1-fluorobutyl(pyrrolidin-3-yl)carbamic acid?
The InChIKey is PZQYUBATUJDRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2O2/c1-2-3-8(10)12(9(13)14)7-4-5-11-6-7/h7-8,11H,2-6H2,1H3,(H,13,14).
What are the key properties of 1-fluorobutyl(pyrrolidin-3-yl)carbamic acid?
1-fluorobutyl(pyrrolidin-3-yl)carbamic acid has a molecular weight of 204.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl(pyrrolidin-3-yl)carbamic acid is sourced from PubChem (CID 68801056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).